synkit 1.6.5__py3-none-win_amd64.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (636) hide show
  1. synkit/CRN/Benchmark/__init__.py +53 -0
  2. synkit/CRN/Benchmark/crosschecks.py +13 -0
  3. synkit/CRN/Benchmark/kegg.py +12 -0
  4. synkit/CRN/Benchmark/networks.py +13 -0
  5. synkit/CRN/Benchmark/scaling.py +13 -0
  6. synkit/CRN/Benchmark/validate.py +13 -0
  7. synkit/CRN/Construct/__init__.py +16 -0
  8. synkit/CRN/Construct/abstract.py +668 -0
  9. synkit/CRN/Construct/arity.py +36 -0
  10. synkit/CRN/Construct/builder.py +619 -0
  11. synkit/CRN/Construct/derivation.py +63 -0
  12. synkit/CRN/Construct/flattener.py +100 -0
  13. synkit/CRN/Construct/keys.py +14 -0
  14. synkit/CRN/Construct/mixtures.py +117 -0
  15. synkit/CRN/Construct/rdkit_worker.py +69 -0
  16. synkit/CRN/Construct/smiles.py +99 -0
  17. synkit/CRN/Construct/state.py +31 -0
  18. synkit/CRN/Construct/strategy.py +75 -0
  19. synkit/CRN/Construct/worker.py +42 -0
  20. synkit/CRN/IO/__init__.py +36 -0
  21. synkit/CRN/IO/sbml.py +925 -0
  22. synkit/CRN/Pathway/__init__.py +72 -0
  23. synkit/CRN/Pathway/_adapter.py +333 -0
  24. synkit/CRN/Pathway/pathfinder.py +500 -0
  25. synkit/CRN/Pathway/reachability.py +796 -0
  26. synkit/CRN/Pathway/realizability.py +1322 -0
  27. synkit/CRN/Petrinet/__init__.py +93 -0
  28. synkit/CRN/Petrinet/analyzer.py +486 -0
  29. synkit/CRN/Petrinet/minimal_semiflows.py +436 -0
  30. synkit/CRN/Petrinet/net.py +1041 -0
  31. synkit/CRN/Petrinet/persistence.py +97 -0
  32. synkit/CRN/Petrinet/semiflows.py +483 -0
  33. synkit/CRN/Petrinet/siphon_search.py +402 -0
  34. synkit/CRN/Petrinet/structure.py +286 -0
  35. synkit/CRN/Props/__init__.py +130 -0
  36. synkit/CRN/Props/_rank.py +29 -0
  37. synkit/CRN/Props/deficiency.py +953 -0
  38. synkit/CRN/Props/dynamics.py +832 -0
  39. synkit/CRN/Props/helper.py +151 -0
  40. synkit/CRN/Props/stoich.py +751 -0
  41. synkit/CRN/Props/thermo.py +584 -0
  42. synkit/CRN/Query/__init__.py +66 -0
  43. synkit/CRN/Query/cache.py +41 -0
  44. synkit/CRN/Query/kegg_api.py +99 -0
  45. synkit/CRN/Query/kegg_extract.py +714 -0
  46. synkit/CRN/Query/kegg_impute.py +707 -0
  47. synkit/CRN/Query/kegg_parse.py +480 -0
  48. synkit/CRN/Query/to_syncrn.py +290 -0
  49. synkit/CRN/README.md +234 -0
  50. synkit/CRN/Structure/__init__.py +12 -0
  51. synkit/CRN/Structure/_graph_io.py +713 -0
  52. synkit/CRN/Structure/_matrices.py +88 -0
  53. synkit/CRN/Structure/_parse.py +544 -0
  54. synkit/CRN/Structure/reaction.py +237 -0
  55. synkit/CRN/Structure/rule.py +55 -0
  56. synkit/CRN/Structure/species.py +46 -0
  57. synkit/CRN/Structure/syncrn.py +929 -0
  58. synkit/CRN/Symmetry/__init__.py +20 -0
  59. synkit/CRN/Symmetry/_common.py +1059 -0
  60. synkit/CRN/Symmetry/_ir.py +940 -0
  61. synkit/CRN/Symmetry/automorphism.py +472 -0
  62. synkit/CRN/Symmetry/canon.py +441 -0
  63. synkit/CRN/Symmetry/isomorphism.py +412 -0
  64. synkit/CRN/Symmetry/symmetry.py +61 -0
  65. synkit/CRN/Symmetry/wl_canon.py +967 -0
  66. synkit/CRN/Visualize/__init__.py +11 -0
  67. synkit/CRN/Visualize/labels.py +113 -0
  68. synkit/CRN/Visualize/layout.py +708 -0
  69. synkit/CRN/Visualize/palette.py +292 -0
  70. synkit/CRN/Visualize/validation.py +122 -0
  71. synkit/CRN/Visualize/vis.py +1152 -0
  72. synkit/CRN/__init__.py +233 -0
  73. synkit/CRN/_build.py +50 -0
  74. synkit/CRN/_native_build.py +175 -0
  75. synkit/CRN/analysis.py +629 -0
  76. synkit/CRN/backend.py +74 -0
  77. synkit/CRN/cpp/CMakeLists.txt +58 -0
  78. synkit/CRN/cpp/algebra.cpp +46 -0
  79. synkit/CRN/cpp/closure.cpp +29 -0
  80. synkit/CRN/cpp/exact.h +55 -0
  81. synkit/CRN/cpp/pathway.cpp +46 -0
  82. synkit/CRN/cpp/semiflows.cpp +209 -0
  83. synkit/CRN/cpp/structural.cpp +240 -0
  84. synkit/CRN/cpp/symmetry.cpp +45 -0
  85. synkit/CRN/cpp/write_manifest.cmake +28 -0
  86. synkit/CRN/kinds.py +137 -0
  87. synkit/CRN/lib/synkit_crn.dll +0 -0
  88. synkit/CRN/lib/synkit_crn.json +33 -0
  89. synkit/CRN/native.py +388 -0
  90. synkit/CRN/native_analysis.py +459 -0
  91. synkit/Chem/Cluster/__init__.py +0 -0
  92. synkit/Chem/Cluster/butina.py +140 -0
  93. synkit/Chem/Fingerprint/__init__.py +0 -0
  94. synkit/Chem/Fingerprint/fp_calculator.py +155 -0
  95. synkit/Chem/Fingerprint/smiles_featurizer.py +258 -0
  96. synkit/Chem/Fingerprint/transformation_fp.py +139 -0
  97. synkit/Chem/Mapper/README.rst +43 -0
  98. synkit/Chem/Mapper/__init__.py +255 -0
  99. synkit/Chem/Mapper/_compat.py +130 -0
  100. synkit/Chem/Mapper/adapters/__init__.py +1 -0
  101. synkit/Chem/Mapper/adapters/prediction.py +126 -0
  102. synkit/Chem/Mapper/adapters/template.py +412 -0
  103. synkit/Chem/Mapper/chem/__init__.py +52 -0
  104. synkit/Chem/Mapper/chem/aam.py +673 -0
  105. synkit/Chem/Mapper/chem/blind.py +160 -0
  106. synkit/Chem/Mapper/chem/its.py +309 -0
  107. synkit/Chem/Mapper/chem/smiles.py +564 -0
  108. synkit/Chem/Mapper/graph/__init__.py +66 -0
  109. synkit/Chem/Mapper/graph/automorphism.py +395 -0
  110. synkit/Chem/Mapper/graph/blockcut.py +98 -0
  111. synkit/Chem/Mapper/graph/labeled_graph.py +104 -0
  112. synkit/Chem/Mapper/graph/refine.py +176 -0
  113. synkit/Chem/Mapper/graph/synkit_adapter.py +110 -0
  114. synkit/Chem/Mapper/io/__init__.py +13 -0
  115. synkit/Chem/Mapper/io/idxmapstr.py +82 -0
  116. synkit/Chem/Mapper/mapper.py +685 -0
  117. synkit/Chem/Mapper/reaction_search.py +554 -0
  118. synkit/Chem/Mapper/reporting/__init__.py +1 -0
  119. synkit/Chem/Mapper/reporting/alternatives.py +451 -0
  120. synkit/Chem/Mapper/reporting/analysis.py +681 -0
  121. synkit/Chem/Mapper/reporting/native_analysis.py +485 -0
  122. synkit/Chem/Mapper/reporting/spectrum.py +642 -0
  123. synkit/Chem/Mapper/solvers/__init__.py +1 -0
  124. synkit/Chem/Mapper/solvers/exact/__init__.py +141 -0
  125. synkit/Chem/Mapper/solvers/exact/assignment/__init__.py +1 -0
  126. synkit/Chem/Mapper/solvers/exact/assignment/assignment_certificate.py +113 -0
  127. synkit/Chem/Mapper/solvers/exact/assignment/assignment_domains.py +162 -0
  128. synkit/Chem/Mapper/solvers/exact/assignment/assignment_verification.py +58 -0
  129. synkit/Chem/Mapper/solvers/exact/assignment/incremental_assignment.py +247 -0
  130. synkit/Chem/Mapper/solvers/exact/certificate.py +128 -0
  131. synkit/Chem/Mapper/solvers/exact/core.py +183 -0
  132. synkit/Chem/Mapper/solvers/exact/distance_search/__init__.py +1 -0
  133. synkit/Chem/Mapper/solvers/exact/distance_search/bounds.py +319 -0
  134. synkit/Chem/Mapper/solvers/exact/distance_search/exhaustive.py +179 -0
  135. synkit/Chem/Mapper/solvers/exact/distance_search/inputs.py +283 -0
  136. synkit/Chem/Mapper/solvers/exact/distance_search/records.py +242 -0
  137. synkit/Chem/Mapper/solvers/exact/distance_search/search.py +1025 -0
  138. synkit/Chem/Mapper/solvers/exact/distance_search/verify.py +378 -0
  139. synkit/Chem/Mapper/solvers/exact/edit_support.py +375 -0
  140. synkit/Chem/Mapper/solvers/exact/hybrid.py +224 -0
  141. synkit/Chem/Mapper/solvers/exact/hydrogen.py +264 -0
  142. synkit/Chem/Mapper/solvers/exact/kernel_solvers/__init__.py +1 -0
  143. synkit/Chem/Mapper/solvers/exact/kernel_solvers/branching.py +499 -0
  144. synkit/Chem/Mapper/solvers/exact/kernel_solvers/enumerate.py +1050 -0
  145. synkit/Chem/Mapper/solvers/exact/kernel_solvers/enumeration_result.py +30 -0
  146. synkit/Chem/Mapper/solvers/exact/kernel_solvers/kernel.py +256 -0
  147. synkit/Chem/Mapper/solvers/exact/kernel_solvers/milp.py +194 -0
  148. synkit/Chem/Mapper/solvers/exact/native/__init__.py +1 -0
  149. synkit/Chem/Mapper/solvers/exact/native/build.py +154 -0
  150. synkit/Chem/Mapper/solvers/exact/native/candidates.py +593 -0
  151. synkit/Chem/Mapper/solvers/exact/native/canonical.py +396 -0
  152. synkit/Chem/Mapper/solvers/exact/native/disk_frontier.py +415 -0
  153. synkit/Chem/Mapper/solvers/exact/native/frontier.py +390 -0
  154. synkit/Chem/Mapper/solvers/exact/native/hydrogen_quotient.py +213 -0
  155. synkit/Chem/Mapper/solvers/exact/native/its.py +528 -0
  156. synkit/Chem/Mapper/solvers/exact/native/native_distance.cpp +2803 -0
  157. synkit/Chem/Mapper/solvers/exact/native/orbit_aggregation.py +328 -0
  158. synkit/Chem/Mapper/solvers/exact/native/parallel.py +205 -0
  159. synkit/Chem/Mapper/solvers/exact/native/pmcd.py +203 -0
  160. synkit/Chem/Mapper/solvers/exact/native/runtime.py +40 -0
  161. synkit/Chem/Mapper/solvers/exact/native/search.py +294 -0
  162. synkit/Chem/Mapper/solvers/exact/native/separator.py +224 -0
  163. synkit/Chem/Mapper/solvers/exact/native_build.py +12 -0
  164. synkit/Chem/Mapper/solvers/exact/pabs/__init__.py +1 -0
  165. synkit/Chem/Mapper/solvers/exact/pabs/cost_lattice.py +43 -0
  166. synkit/Chem/Mapper/solvers/exact/pabs/factor_spectrum.py +110 -0
  167. synkit/Chem/Mapper/solvers/exact/pabs/multi_shell.py +368 -0
  168. synkit/Chem/Mapper/solvers/exact/pabs/propagation.py +679 -0
  169. synkit/Chem/Mapper/solvers/exact/pabs/propagation_bounds.py +436 -0
  170. synkit/Chem/Mapper/solvers/exact/pabs/propagation_limits.py +13 -0
  171. synkit/Chem/Mapper/solvers/exact/pabs/propagation_search.py +856 -0
  172. synkit/Chem/Mapper/solvers/exact/pabs/propagation_symmetry.py +66 -0
  173. synkit/Chem/Mapper/solvers/exact/pabs/residual_typed_bonds.py +136 -0
  174. synkit/Chem/Mapper/solvers/exact/pabs/reward_frontier.py +201 -0
  175. synkit/Chem/Mapper/solvers/exact/pabs/separator_bound.py +258 -0
  176. synkit/Chem/Mapper/solvers/exact/pabs/separator_spectrum.py +308 -0
  177. synkit/Chem/Mapper/solvers/exact/pabs/sparse_reward_bound.py +207 -0
  178. synkit/Chem/Mapper/solvers/exact/pabs/suffix_spectrum.py +299 -0
  179. synkit/Chem/Mapper/solvers/exact/search.py +55 -0
  180. synkit/Chem/Mapper/solvers/exact/seeds/__init__.py +1 -0
  181. synkit/Chem/Mapper/solvers/exact/seeds/seed.py +104 -0
  182. synkit/Chem/Mapper/solvers/exact/seeds/seed_fragments.py +148 -0
  183. synkit/Chem/Mapper/solvers/exact/seeds/seed_relaxation.py +181 -0
  184. synkit/Chem/Mapper/solvers/exact/symmetry.py +223 -0
  185. synkit/Chem/Mapper/solvers/native/__init__.py +4 -0
  186. synkit/Chem/Mapper/solvers/native/assignment.py +99 -0
  187. synkit/Chem/Mapper/solvers/native/astar.py +22 -0
  188. synkit/Chem/Mapper/solvers/native/build.py +385 -0
  189. synkit/Chem/Mapper/solvers/native/classification.py +641 -0
  190. synkit/Chem/Mapper/solvers/native/core.py +378 -0
  191. synkit/Chem/Mapper/solvers/native/cpp/CMakeLists.txt +120 -0
  192. synkit/Chem/Mapper/solvers/native/cpp/examples/map_reaction.cpp +29 -0
  193. synkit/Chem/Mapper/solvers/native/cpp/examples/slap_graph.cpp +63 -0
  194. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/assignment/assignment.h +18 -0
  195. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/astar/astar.h +18 -0
  196. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/astar/bound.h +33 -0
  197. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/core/pmcd_witness.h +16 -0
  198. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/core/runtime.h +130 -0
  199. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/hydrogen/hydrogen.h +73 -0
  200. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/mapper.h +175 -0
  201. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/mces/mces.h +9 -0
  202. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/pabs/seed.h +34 -0
  203. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/reaction/reaction.h +30 -0
  204. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/sepdp/sepdp.h +21 -0
  205. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/slap.h +72 -0
  206. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/solvers/solvers.h +16 -0
  207. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/symmetry/classification.h +140 -0
  208. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/symmetry/cpabs.h +33 -0
  209. synkit/Chem/Mapper/solvers/native/cpp/src/assignment/abb.cpp +302 -0
  210. synkit/Chem/Mapper/solvers/native/cpp/src/astar/CMakeLists.txt +12 -0
  211. synkit/Chem/Mapper/solvers/native/cpp/src/astar/README.md +47 -0
  212. synkit/Chem/Mapper/solvers/native/cpp/src/astar/astar.cpp +228 -0
  213. synkit/Chem/Mapper/solvers/native/cpp/src/astar/astar_graph.cpp +37 -0
  214. synkit/Chem/Mapper/solvers/native/cpp/src/astar/bound.cpp +212 -0
  215. synkit/Chem/Mapper/solvers/native/cpp/src/core/dispatch.cpp +272 -0
  216. synkit/Chem/Mapper/solvers/native/cpp/src/core/pmcd_witness.cpp +36 -0
  217. synkit/Chem/Mapper/solvers/native/cpp/src/hydrogen/hydrogen.cpp +380 -0
  218. synkit/Chem/Mapper/solvers/native/cpp/src/mces/README.md +57 -0
  219. synkit/Chem/Mapper/solvers/native/cpp/src/mces/mces.cpp +287 -0
  220. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/bridge.cpp +334 -0
  221. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/chemical_floor.inc +181 -0
  222. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/endpoint_symmetry.inc +104 -0
  223. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/exact_helpers.h +20 -0
  224. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_assignment_certificate.h +165 -0
  225. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_certificate.h +125 -0
  226. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_model.h +365 -0
  227. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_provider.inc +319 -0
  228. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_rounding.inc +170 -0
  229. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_test_hooks.h +342 -0
  230. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/objective_reduction.inc +137 -0
  231. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/overlap_dual.inc +351 -0
  232. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/profile_seed.inc +214 -0
  233. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/seed_heuristics.inc +640 -0
  234. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/sparse_embedding.cpp +430 -0
  235. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/sparse_root_lp.h +176 -0
  236. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/test_hooks.inc +262 -0
  237. synkit/Chem/Mapper/solvers/native/cpp/src/reaction/reaction.cpp +611 -0
  238. synkit/Chem/Mapper/solvers/native/cpp/src/sepdp/README.md +61 -0
  239. synkit/Chem/Mapper/solvers/native/cpp/src/sepdp/sepdp.cpp +253 -0
  240. synkit/Chem/Mapper/solvers/native/cpp/src/slap.cpp +810 -0
  241. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/formulation.h +138 -0
  242. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/maxsat.cpp +526 -0
  243. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/ortools.cpp +475 -0
  244. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/seed.h +80 -0
  245. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/weighted_cnf.h +256 -0
  246. synkit/Chem/Mapper/solvers/native/cpp/src/supporting/README.md +43 -0
  247. synkit/Chem/Mapper/solvers/native/cpp/src/supporting/dfs.cpp +123 -0
  248. synkit/Chem/Mapper/solvers/native/cpp/src/supporting/edit_support.cpp +224 -0
  249. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification.cpp +553 -0
  250. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification_pipeline.cpp +124 -0
  251. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification_stream.h +13 -0
  252. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/cpabs.cpp +455 -0
  253. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/edge_deck.cpp +743 -0
  254. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/COPYRIGHT +44 -0
  255. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/LICENSE-2.0.txt +202 -0
  256. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naugraph.c +732 -0
  257. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naurng.c +94 -0
  258. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naurng.h +49 -0
  259. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nausparse.c +1771 -0
  260. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nausparse.h +133 -0
  261. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nautil.c +750 -0
  262. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naututil.h +355 -0
  263. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nauty.c +1256 -0
  264. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nauty.h +1544 -0
  265. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/schreier.c +1131 -0
  266. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/schreier.h +70 -0
  267. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/sorttemplates.c +580 -0
  268. synkit/Chem/Mapper/solvers/native/hydrogen.py +711 -0
  269. synkit/Chem/Mapper/solvers/native/implicit.py +506 -0
  270. synkit/Chem/Mapper/solvers/native/implicit_certificate.py +187 -0
  271. synkit/Chem/Mapper/solvers/native/implicit_preparation.py +309 -0
  272. synkit/Chem/Mapper/solvers/native/lib/synkit_mapper.dll +0 -0
  273. synkit/Chem/Mapper/solvers/native/mces.py +16 -0
  274. synkit/Chem/Mapper/solvers/native/reaction.py +179 -0
  275. synkit/Chem/Mapper/solvers/native/reaction_build.py +277 -0
  276. synkit/Chem/Mapper/solvers/native/reaction_text.py +26 -0
  277. synkit/Chem/Mapper/solvers/native/runtime.py +242 -0
  278. synkit/Chem/Mapper/solvers/native/sepdp.py +47 -0
  279. synkit/Chem/Mapper/solvers/native/slap.py +266 -0
  280. synkit/Chem/Mapper/solvers/native/solvers.py +67 -0
  281. synkit/Chem/Mapper/solvers/native/stereo.py +86 -0
  282. synkit/Chem/Mapper/solvers/native/supporting.py +34 -0
  283. synkit/Chem/Mapper/solvers/native/symmetry.py +91 -0
  284. synkit/Chem/Mapper/solvers/slap/__init__.py +29 -0
  285. synkit/Chem/Mapper/solvers/slap/lap.py +174 -0
  286. synkit/Chem/Mapper/solvers/slap/sequential.py +696 -0
  287. synkit/Chem/Mapper/validation/__init__.py +1 -0
  288. synkit/Chem/Mapper/validation/aam_validator.py +442 -0
  289. synkit/Chem/Mapper/validation/annotations.py +274 -0
  290. synkit/Chem/Mapper/validation/bonds.py +124 -0
  291. synkit/Chem/Mapper/validation/cohorts.py +72 -0
  292. synkit/Chem/Mapper/validation/identifiability.py +150 -0
  293. synkit/Chem/Mapper/validation/numerical_scope.py +36 -0
  294. synkit/Chem/Mapper/validation/orbits.py +137 -0
  295. synkit/Chem/Molecule/__init__.py +0 -0
  296. synkit/Chem/Molecule/_chirality_loci.py +165 -0
  297. synkit/Chem/Molecule/_chirality_types.py +231 -0
  298. synkit/Chem/Molecule/_helical_loci.py +167 -0
  299. synkit/Chem/Molecule/_stereo_axis_evidence.py +202 -0
  300. synkit/Chem/Molecule/_stereo_element_detection.py +193 -0
  301. synkit/Chem/Molecule/_stereo_orientation_constraints.py +511 -0
  302. synkit/Chem/Molecule/_tetrahedral_carriers.py +63 -0
  303. synkit/Chem/Molecule/atom_features.py +379 -0
  304. synkit/Chem/Molecule/chirality.py +1041 -0
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+ /*==================================================================*/
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+ /*****************************************************************************
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+ * *
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+ * Copyright (1984-) Brendan McKay. *
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+ * Subject to the conditions and disclaimers in the file COPYRIGHT. *
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+ * 10-Nov-87 : final changes for version 1.2 *
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+ * - added DREADVERSION macro *
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+ * - added optional ANSI function prototypes *
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+ * - changed file name to naututil.h *
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+ * 25-Apr-89 : - added declarations of cellquads,distances,getbigcells *
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+ * 26-Apr-89 : - added declarations of indsets,cliques,cellquins *
52
+ * - removed declarations of ptncode and equitable *
53
+ * 27-Apr-89 : - added declaration of putquotient *
54
+ * 18-Aug-89 : - added new arg to putset, and changed mathon *
55
+ * 2-Mar-90 : - added declarations of celltrips, cellcliq, cellind *
56
+ * - changed declarations to use EXTPROC *
57
+ * 12-Mar-90 : - added changes for Cray version *
58
+ * 20-Mar-90 : - added changes for THINK version *
59
+ * 27-Mar-90 : - split SYS_MSDOS into SYS_PCMS4 and SYS_PCMS5 *
60
+ * 13-Oct-90 : changes for version 1.6 : *
61
+ * - changed CPUTIME to use HZ on Unix for times() *
62
+ * 14-Oct-90 : - added SYS_APOLLO variant *
63
+ * 19-Oct-90 : - changed CPUTIME defs for BSDUNIX to avoid conficting *
64
+ * declarations of size_t and ptrdiff_t in gcc *
65
+ * 27-Aug-92 : changes for version 1.7 : *
66
+ * - added SYS_IBMC variant *
67
+ * - removed workaround for bad gcc installation *
68
+ * 5-Jun-93 : changes for version 1.8 : *
69
+ * - changed CRAY version of CPUTIME to use CLK_TCK *
70
+ * if HZ could not be found (making 1.7+) *
71
+ * 30-Jul-93 : - added SYS_ALPHA variant *
72
+ * 17-Sep-93 : changes for version 1.9 : *
73
+ * - declared adjacencies() *
74
+ * 24-Feb-94 : changes for version 1.10 : *
75
+ * - added version SYS_AMIGAAZT (making 1.9+) *
76
+ * 19-Apr-95 : - added C++ prototype wrapper *
77
+ * 6-Mar-96 : - added SYS_ALPHA32 code *
78
+ * 23-Jul-96 : changes for version 2.0 : *
79
+ * - changed readstring() declaration *
80
+ * - removed DYNALLOC definition *
81
+ * - added sublabel() definition *
82
+ * 15-Aug-96 : - added sethash() definition *
83
+ * 30-Aug-96 : - added KRAN and D. Knuth routines *
84
+ * 16-Sep-96 : - fixed the above! *
85
+ * 7-Feb-96 : - declared nautinv_null() and setnbhd() *
86
+ * 4-Sep-97 : - arg of time() is type time_t*, was long* *
87
+ * 22-Sep-97 : - defined fileno() and time_t for SYS_PCTURBO *
88
+ * 10-Dec-97 : - revised KRAN for new rng.c from Knuth *
89
+ * 18-Feb-98 : - changed time() to time_t for Unix *
90
+ * 21-Oct-98 : - changed short to shortish as needed *
91
+ * 9-Jan-00 : - declared nautinv_check() and naututil_check() *
92
+ * 16-Nov-00 : - applied changes logged in nauty.h *
93
+ * 22-Apr-01 : changes for version 2.1 : *
94
+ * - prototypes for nautinv.c are now in nautinv.h *
95
+ * - CPUTIME for UNIX uses CLK_TCK (needs revision!) *
96
+ * 2-Jun-01 : - prototype for converse() *
97
+ * 18-Oct-01 : - complete revision; sysdeps in separate files *
98
+ * 28-Aug-02 : changes for version 2.2 : *
99
+ * - revised for autoconf *
100
+ * 17-Nov-02 : added explicit "extern" where it was implicit before *
101
+ * 11-Apr-02 : added rangraph2() *
102
+ * 10-Sep-07 : Define CPUTIME=0.0 for hosts that don't provide it *
103
+ * 4-Nov-09 : added readgraph_sg(), putgraph_sg(), putcanon_sg() *
104
+ * 10-Nov-09 : removed types shortish and permutation *
105
+ * 14-Nov-09 : added relabel_sg(), copy_sg(), putdegs_sg(), *
106
+ * sublabel_sg() *
107
+ * 19-Nov-09 : added individualise() *
108
+ * 20-Nov-09 : added hashgraph_sg(), listhash(), hashgraph() *
109
+ * 19-Dec-09 : added ranreg(), rangraph2_sg() *
110
+ * 5-Jun-10 : added mathon_sg() and converse_sg() *
111
+ * 10-Jun-10 : added putquotient_sg() and complement_sg() *
112
+ * 15-Jan-12 : added TLS_ATTR to static declarations *
113
+ * 3-Mar-12 : added putorbitsplus() and putset_firstbold() *
114
+ * 17-Mar-12 : include naurng.h and remove redundant lines *
115
+ * 1-Nov-15 : changes for version 2.6 : *
116
+ * - prototypes for putdegseq(), putdegseq_sg() *
117
+ * 17-Dec-15 : prototype for readgraph_swg() *
118
+ * 6-Apr-16 : prototype for countcells() *
119
+ * 27-Aug-16 : added REALTIMEDEFS and NAUTYREALTIME *
120
+ * 14-Oct-22 : prototypes for settolist() and listtoset() *
121
+ * 8-Apr-24 : prototypes for numloops() and numloops_sg() *
122
+ * 9-Mar-25 : changed type of setsize() and setinter() *
123
+ * *
124
+ * ++++++ This file is automatically generated, don't edit it by hand! ++++++
125
+ * *
126
+ *****************************************************************************/
127
+
128
+ #include "nauty.h" /* which includes stdio.h */
129
+ #include "nausparse.h"
130
+ #include "naurng.h"
131
+ /* At this point we can assume that <sys/types.h>, <unistd.h>, <stddef.h>,
132
+ <stdlib.h>, <string.h> or <strings.h> and <malloc.h> if necessary have
133
+ been included if they exist. */
134
+
135
+ #ifdef __cplusplus
136
+ extern "C" {
137
+ #endif
138
+
139
+ void complement(graph*,int,int);
140
+ void converse(graph*,int,int);
141
+ void converse_sg(sparsegraph*, sparsegraph*);
142
+ void copycomment(FILE*,FILE*,int);
143
+ void complement_sg(sparsegraph*, sparsegraph*);
144
+ int countcells(int*,int,int);
145
+ void flushline(FILE*);
146
+ void fixit(int*,int*,int*,int,int);
147
+ int getint(FILE*);
148
+ int getint_sl(FILE*);
149
+ long hash(set*,long,int);
150
+ long hashgraph(graph*,int,int,long);
151
+ long hashgraph_sg(sparsegraph*,long);
152
+ void individualise(int*,int*,int,int,int*,int*,int);
153
+ long listhash(int*,int,long);
154
+ void listtoset(int*,int,set*,int);
155
+ void mathon(graph*,int,int,graph*,int,int);
156
+ void mathon_sg(sparsegraph*,sparsegraph*);
157
+ void naututil_check(int,int,int,int);
158
+ void naututil_freedyn(void);
159
+ int numloops(graph*,int,int);
160
+ int numloops_sg(sparsegraph*);
161
+ void putcanon(FILE*,int*,graph*,int,int,int);
162
+ void putcanon_sg(FILE*,int*,sparsegraph*,int);
163
+ void putdegs(FILE*,graph*,int,int,int);
164
+ void putdegs_sg(FILE*,sparsegraph*,int);
165
+ void putdegseq(FILE*,graph*,int,int,int);
166
+ void putdegseq_sg(FILE*,sparsegraph*,int);
167
+ void putgraph(FILE*,graph*,int,int,int);
168
+ void putgraph_sg(FILE*,sparsegraph*,int);
169
+ void putmapping(FILE*,int*,int,int*,int,int,int);
170
+ void putorbits(FILE*,int*,int,int);
171
+ void putorbitsplus(FILE*,int*,int,int);
172
+ void putptn(FILE*,int*,int*,int,int,int);
173
+ void putquotient(FILE*,graph*,int*,int*,int,int,int,int);
174
+ void putquotient_sg(FILE*,sparsegraph*,int*,int*,int,int);
175
+ void putset(FILE*,set*,int*,int,int,boolean);
176
+ void putset_firstbold(FILE*,set*,int*,int,int,boolean);
177
+ void rangraph(graph*,boolean,int,int,int);
178
+ void rangraph2(graph*,boolean,int,int,int,int);
179
+ void rangraph2_sg(sparsegraph*,boolean,int,int,int);
180
+ void ranreg_sg(sparsegraph *sg, int degree, int n);
181
+ void ranperm(int*,int);
182
+ boolean readcoded(FILE*,boolean,boolean,graph**,
183
+ sparsegraph*,boolean*,int*);
184
+ void readgraph(FILE*,graph*,boolean,boolean,boolean,int,int,int);
185
+ void readgraph_sg(FILE*,sparsegraph*,boolean,boolean,int,int);
186
+ void readgraph_swg(FILE*,sparsegraph*,boolean,boolean,int,int);
187
+ boolean readinteger(FILE*,int*);
188
+ boolean readinteger_sl(FILE*,int*);
189
+ void readperm(FILE*,int*,boolean,int);
190
+ void readptn(FILE*,int*,int*,int*,boolean,int);
191
+ void readvperm(FILE*,int*,boolean,int,int*);
192
+ boolean readstring(FILE*,char*,int);
193
+ void relabel(graph*,int*,int*,graph*,int,int);
194
+ void relabel_sg(sparsegraph*,int*,int*,sparsegraph*);
195
+ long sethash(set*,int,long,int);
196
+ long long setinter(set*,set*,int);
197
+ long long setsize(set*,int);
198
+ int settolist(set *set1, int m, int *list);
199
+ void sublabel(graph*,int*,int,graph*,int,int);
200
+ void sublabel_sg(sparsegraph*,int*,int,sparsegraph*);
201
+ int subpartition(int*,int*,int,int*,int);
202
+ void unitptn(int*,int*,int*,int);
203
+
204
+ #ifdef __cplusplus
205
+ }
206
+ #endif
207
+
208
+ #define MAXREG 8 /* Used to limit ranreg_sg() degree */
209
+
210
+ #define PROMPTFILE stdout /* where to write prompts */
211
+ #ifndef ERRFILE
212
+ #define ERRFILE stderr /* where to write error messages */
213
+ #endif
214
+ #define MAXIFILES 10 /* how many input files can be open at once */
215
+ #define EXIT exit(0) /* how to stop normally */
216
+ #define DEFEXT ".dre" /* extension for dreadnaut files */
217
+
218
+ /*************************************************************************
219
+ The following macros may represent differences between system. This
220
+ file contains the UNIX/POSIX editions. For other systems, a separate
221
+ file of definitions is read in first. That file should define the
222
+ variables NAUTY_*_DEFINED for sections that are to replace the UNIX
223
+ versions. See the provided examples for more details.
224
+
225
+ If your system does not have a predefined macro you can use to cause
226
+ a definitions file to be read, you have to make up one and arrange for
227
+ it to be defined when this file is read.
228
+
229
+ The system-dependent files can also redefine the macros just ahead of
230
+ this comment.
231
+ **************************************************************************/
232
+
233
+ #ifdef __weirdmachine__
234
+ #include "weird.h" /* Some weird machine (ILLUSTRATION ONLY) */
235
+ #endif
236
+
237
+ /*************************************************************************/
238
+
239
+ #ifndef NAUTY_PROMPT_DEFINED
240
+ #if HAVE_ISATTY
241
+ #define DOPROMPT(fp) (isatty(fileno(fp)) && isatty(fileno(PROMPTFILE)))
242
+ #else
243
+ #define DOPROMPT(fp) (curfile==0)
244
+ #endif
245
+ #endif /*NAUTY_PROMPT_DEFINED*/
246
+
247
+ /*************************************************************************/
248
+
249
+ #ifndef NAUTY_OPEN_DEFINED
250
+ #define OPENOUT(fp,name,append) fp = fopen(name,(append)?"a":"w")
251
+ #endif /*NAUTY_OPEN_DEFINED*/
252
+
253
+ /*************************************************************************/
254
+
255
+ #if !defined(NAUTY_CPU_DEFINED) && HAVE_CLOCK
256
+ #include <time.h>
257
+ #ifdef CLOCKS_PER_SEC
258
+ #define CPUDEFS
259
+ #define CPUTIME ((double)clock()/CLOCKS_PER_SEC)
260
+ #define NAUTY_CPU_DEFINED
261
+ #endif
262
+ #endif
263
+
264
+ #if !defined(NAUTY_CPU_DEFINED) && HAVE_TIMES
265
+ #include <sys/times.h>
266
+ #define CPUDEFS static TLS_ATTR struct tms timebuffer;
267
+ #ifndef CLK_TCK
268
+ #include <time.h>
269
+ #endif
270
+ #if !defined(CLK_TCK) && defined(_SC_CLK_TCK)
271
+ #define CLK_TCK sysconf(_SC_CLK_TCK)
272
+ #endif
273
+ #ifndef CLK_TCK
274
+ #define CLK_TCK 60
275
+ #endif
276
+ #define CPUTIME (times(&timebuffer),\
277
+ (double)(timebuffer.tms_utime + timebuffer.tms_stime) / CLK_TCK)
278
+ #define NAUTY_CPU_DEFINED
279
+ #endif
280
+
281
+ #if !defined(NAUTY_CPU_DEFINED) && HAVE_GETRUSAGE
282
+ #include <sys/time.h>
283
+ #include <sys/resource.h>
284
+ #define CPUDEFS struct rusage ruse;
285
+ #define CPUTIME (getrusage(RUSAGE_SELF,&ruse),\
286
+ ruse.ru_utime.tv_sec + ruse.ru_stime.tv_sec + \
287
+ 1e-6 * (ruse.ru_utime.tv_usec + ruse.ru_stime.tv_usec))
288
+ #define NAUTY_CPU_DEFINED
289
+ #endif
290
+
291
+ #ifndef NAUTY_CPU_DEFINED
292
+ #define CPUDEFS
293
+ #define CPUTIME 0.0
294
+ #endif
295
+
296
+ #if HAVE_GETTIMEOFDAY
297
+ #include <sys/time.h>
298
+ #if !GETTIMEOFDAY_DECL
299
+ int gettimeofday(struct timeval *tv, void *tz);
300
+ #endif
301
+ #endif
302
+
303
+ /*************************************************************************/
304
+
305
+ /* INITSEED is present for backwards compatibility. For new code,
306
+ initialise the seed using INITRANBYTIME defined in naurng.h. */
307
+
308
+ #ifndef NAUTY_SEED_DEFINED
309
+ #if HAVE_GETTIMEOFDAY
310
+ #define INITSEED \
311
+ {struct timeval nauty_tv; \
312
+ gettimeofday(&nauty_tv,NULL); \
313
+ seed = ((nauty_tv.tv_sec<<10) + (nauty_tv.tv_usec>>10)) & 0x7FFFFFFFL;}
314
+ #else
315
+ #if HAVE_TIME
316
+ #include <time.h>
317
+ #define INITSEED seed = ((time((time_t*)NULL)<<1) | 1) & 0x7FFFFFFFL
318
+ #endif
319
+ #endif
320
+ #endif /*NAUTY_SEED_DEFINED*/
321
+
322
+ /*************************************************************************/
323
+
324
+ #if !defined(NAUTY_REALTIME_DEFINED) && HAVE_GETTIMEOFDAY
325
+ #define REALTIMEDEFS struct timeval nauty_rtv;
326
+ #define NAUTYREALTIME (gettimeofday(&nauty_rtv,NULL), \
327
+ (double)(nauty_rtv.tv_sec + 1e-6*nauty_rtv.tv_usec))
328
+ #define NAUTY_REALTIME_DEFINED
329
+ #endif
330
+
331
+ #if !defined(NAUTY_REALTIME_DEFINED) && HAVE_CLOCK_GETTIME
332
+ #include <time.h>
333
+ #ifdef CLOCK_REALTIME
334
+ #define REALTIMEDEFS struct timespec nauty_rtv;
335
+ #define NAUTYREALTIME (clock_gettime(CLOCK_REALTIME,&nauty_rtv), \
336
+ (double)(nauty_rtv.tv_sec + 1e-9*nauty_rtv.tv_nsec))
337
+ #define NAUTY_REALTIME_DEFINED
338
+ #endif
339
+ #endif
340
+
341
+ #if !defined(NAUTY_REALTIME_DEFINED) && HAVE_TIME
342
+ #include <time.h>
343
+ #define REALTIMEDEFS
344
+ #define NAUTYREALTIME ((double)time(NULL))
345
+ #define NAUTY_REALTIME_DEFINED
346
+ #endif
347
+
348
+ #ifndef NAUTY_REALTIME_DEFINED
349
+ #define REALTIMEDEFS
350
+ #define NAUTYREALTIME 0.0
351
+ #endif
352
+
353
+ #endif
354
+
355
+ /* ++++++ This file is automatically generated, don't edit it by hand! ++++++ */